CID 66769552

1187368-46-2

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CCN(C1=NC=C(C=C1)C(=O)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H18N2O4/c1-5-15(12(18)19-13(2,3)4)10-7-6-9(8-14-10)11(16)17/h6-8H,5H2,1-4H3,(H,16,17)
InChIKey
PJZIGPNYGIGSRC-UHFFFAOYSA-N
Compound name
6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

266.12665 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.133926 160.2
[M+Na]+ 289.115868 166.1
[M-H]- 265.119374 162.6
[M+NH4]+ 284.160473 175.1
[M+K]+ 305.089808 166.2
[M+H-H2O]+ 249.123910 153.2
[M+HCOO]- 311.124851 180.0
[M+CH3COO]- 325.140501 199.5
[M+Na-2H]- 287.101316 163.4
[M]+ 266.12610142 163.5
[M]- 266.12719858 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe